benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl]carbamate

C36H49N5O5 — CID 177378440

IUPACbenzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C36H49N5O5/c1-36(2,3)46-35(44)41-31(21-11-12-24-39-34(43)45-25-26-15-5-4-6-16-26)33(42)38-23-14-13-22-37-32-27-17-7-9-19-29(27)40-30-20-10-8-18-28(30)32/h4-7,9,15-17,19,31H,8,10-14,18,20-25H2,1-3H3,(H,37,40)(H,38,42)(H,39,43)(H,41,44)/t31-/m0/s1
InChIKeyCHMQWZIDBMILCP-HKBQPEDESA-N
MW631.82 g/mol
LogP6.41
Rot. Bonds15

About benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl]carbamate

benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl]carbamate (PubChem CID 177378440) has the molecular formula C36H49N5O5 and a molecular weight of 631.82 g/mol. Its IUPAC name is benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl]carbamate
PubChem CID177378440
Molecular FormulaC36H49N5O5
Molecular Weight631.82 g/mol
Exact Mass631.37
IUPAC Namebenzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C36H49N5O5/c1-36(2,3)46-35(44)41-31(21-11-12-24-39-34(43)45-25-26-15-5-4-6-16-26)33(42)38-23-14-13-22-37-32-27-17-7-9-19-29(27)40-30-20-10-8-18-28(30)32/h4-7,9,15-17,19,31H,8,10-14,18,20-25H2,1-3H3,(H,37,40)(H,38,42)(H,39,43)(H,41,44)/t31-/m0/s1
InChIKeyCHMQWZIDBMILCP-HKBQPEDESA-N
XLogP6.41
TPSA130.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.82
LogP ≤ 56.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl]carbamate?
The IUPAC name of benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl]carbamate (CID 177378440) is benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl]carbamate.
What is the SMILES notation for benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl]carbamate?
The canonical SMILES for benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl]carbamate?
The InChIKey is CHMQWZIDBMILCP-HKBQPEDESA-N. The full InChI is InChI=1S/C36H49N5O5/c1-36(2,3)46-35(44)41-31(21-11-12-24-39-34(43)45-25-26-15-5-4-6-16-26)33(42)38-23-14-13-22-37-32-27-17-7-9-19-29(27)40-30-20-10-8-18-28(30)32/h4-7,9,15-17,19,31H,8,10-14,18,20-25H2,1-3H3,(H,37,40)(H,38,42)(H,39,43)(H,41,44)/t31-/m0/s1.
What are the key properties of benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl]carbamate?
benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl]carbamate has a molecular weight of 631.82 g/mol, XLogP of 6.41, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl]carbamate is sourced from PubChem (CID 177378440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).